(2S)-2-[[(2S)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]acetyl]amino]-2-thiophen-2-ylacetyl]amino]-N-methyl-4-phenylbutanamide

C28H34N4O5S — CID 165180701

IUPAC(2S)-2-[[(2S)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]acetyl]amino]-2-thiophen-2-ylacetyl]amino]-N-methyl-4-phenylbutanamide
SMILESCNC(=O)[C@H](CCc1ccccc1)NC(=O)[C@H](NC(=O)CNCc1ccc(OC)cc1OC)c1cccs1
InChIInChI=1S/C28H34N4O5S/c1-29-27(34)22(14-11-19-8-5-4-6-9-19)31-28(35)26(24-10-7-15-38-24)32-25(33)18-30-17-20-12-13-21(36-2)16-23(20)37-3/h4-10,12-13,15-16,22,26,30H,11,14,17-18H2,1-3H3,(H,29,34)(H,31,35)(H,32,33)/t22-,26+/m0/s1
InChIKeyTUQBDKJHGPFTTD-BKMJKUGQSA-N
MW538.67 g/mol
LogP2.58
Rot. Bonds14

About (2S)-2-[[(2S)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]acetyl]amino]-2-thiophen-2-ylacetyl]amino]-N-methyl-4-phenylbutanamide

(2S)-2-[[(2S)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]acetyl]amino]-2-thiophen-2-ylacetyl]amino]-N-methyl-4-phenylbutanamide (PubChem CID 165180701) has the molecular formula C28H34N4O5S and a molecular weight of 538.67 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]acetyl]amino]-2-thiophen-2-ylacetyl]amino]-N-methyl-4-phenylbutanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]acetyl]amino]-2-thiophen-2-ylacetyl]amino]-N-methyl-4-phenylbutanamide
PubChem CID165180701
Molecular FormulaC28H34N4O5S
Molecular Weight538.67 g/mol
Exact Mass538.22
IUPAC Name(2S)-2-[[(2S)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]acetyl]amino]-2-thiophen-2-ylacetyl]amino]-N-methyl-4-phenylbutanamide
SMILESCNC(=O)[C@H](CCc1ccccc1)NC(=O)[C@H](NC(=O)CNCc1ccc(OC)cc1OC)c1cccs1
InChIInChI=1S/C28H34N4O5S/c1-29-27(34)22(14-11-19-8-5-4-6-9-19)31-28(35)26(24-10-7-15-38-24)32-25(33)18-30-17-20-12-13-21(36-2)16-23(20)37-3/h4-10,12-13,15-16,22,26,30H,11,14,17-18H2,1-3H3,(H,29,34)(H,31,35)(H,32,33)/t22-,26+/m0/s1
InChIKeyTUQBDKJHGPFTTD-BKMJKUGQSA-N
XLogP2.58
TPSA117.79 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.67
LogP ≤ 52.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[(2S)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]acetyl]amino]-2-thiophen-2-ylacetyl]amino]-N-methyl-4-phenylbutanamide with MolForge

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Related Compounds

2-[(2,4-dimethoxyphenyl)methylamino]acetic acid
CID 11042399
N-[(2,4-dimethoxyphenyl)methyl]-2-phenylethanamine;hydrochloride
CID 17293467
(2,4-dimethoxyphenyl)methyl-methyl-[2-oxo-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]ethyl]azanium
CID 8845954
2-[(2,4-dimethoxyphenyl)methylamino]acetic acid;ethane;methanol
CID 170597186
N-[(2S)-1-[(2,4-dimethoxyphenyl)methyl-methylamino]-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide
CID 2458151
N-carbamoyl-2-[(2,4-dimethoxyphenyl)methylamino]acetamide
CID 60977202
2-[(2,4-dimethoxyphenyl)methylamino]-N,N-dimethylacetamide
CID 43214431
2-[[(2,4-dimethoxyphenyl)methylamino]methyl]phenol
CID 62732592
[(2S,3R)-4-[(2,4-dimethoxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 70143955
2-amino-4-[(2,4-dimethoxyphenyl)methylamino]butanoic acid
CID 115241190
2-[(2-chloroacetyl)amino]-N-(2-phenylethyl)-2-thiophen-2-ylacetamide
CID 175945806
methyl 2-[(2,4-dimethoxyphenyl)methylcarbamoylamino]-3-phenylpropanoate
CID 5126515

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]acetyl]amino]-2-thiophen-2-ylacetyl]amino]-N-methyl-4-phenylbutanamide?
The IUPAC name of (2S)-2-[[(2S)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]acetyl]amino]-2-thiophen-2-ylacetyl]amino]-N-methyl-4-phenylbutanamide (CID 165180701) is (2S)-2-[[(2S)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]acetyl]amino]-2-thiophen-2-ylacetyl]amino]-N-methyl-4-phenylbutanamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]acetyl]amino]-2-thiophen-2-ylacetyl]amino]-N-methyl-4-phenylbutanamide?
The canonical SMILES for (2S)-2-[[(2S)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]acetyl]amino]-2-thiophen-2-ylacetyl]amino]-N-methyl-4-phenylbutanamide is CNC(=O)[C@H](CCc1ccccc1)NC(=O)[C@H](NC(=O)CNCc1ccc(OC)cc1OC)c1cccs1.
What is the InChIKey of (2S)-2-[[(2S)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]acetyl]amino]-2-thiophen-2-ylacetyl]amino]-N-methyl-4-phenylbutanamide?
The InChIKey is TUQBDKJHGPFTTD-BKMJKUGQSA-N. The full InChI is InChI=1S/C28H34N4O5S/c1-29-27(34)22(14-11-19-8-5-4-6-9-19)31-28(35)26(24-10-7-15-38-24)32-25(33)18-30-17-20-12-13-21(36-2)16-23(20)37-3/h4-10,12-13,15-16,22,26,30H,11,14,17-18H2,1-3H3,(H,29,34)(H,31,35)(H,32,33)/t22-,26+/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]acetyl]amino]-2-thiophen-2-ylacetyl]amino]-N-methyl-4-phenylbutanamide?
(2S)-2-[[(2S)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]acetyl]amino]-2-thiophen-2-ylacetyl]amino]-N-methyl-4-phenylbutanamide has a molecular weight of 538.67 g/mol, XLogP of 2.58, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]acetyl]amino]-2-thiophen-2-ylacetyl]amino]-N-methyl-4-phenylbutanamide is sourced from PubChem (CID 165180701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).